3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid

C14H15Cl2NO4 — CID 58948452

IUPAC3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC(C)[C@H]1Oc2c(Cl)cc(Cl)cc2N(CCC(=O)O)C1=O
InChIInChI=1S/C14H15Cl2NO4/c1-7(2)12-14(20)17(4-3-11(18)19)10-6-8(15)5-9(16)13(10)21-12/h5-7,12H,3-4H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyNVYYGYUGXYBCJX-GFCCVEGCSA-N
MW332.18 g/mol
LogP3.22
Rot. Bonds4

About 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid

3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 58948452) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID58948452
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC(C)[C@H]1Oc2c(Cl)cc(Cl)cc2N(CCC(=O)O)C1=O
InChIInChI=1S/C14H15Cl2NO4/c1-7(2)12-14(20)17(4-3-11(18)19)10-6-8(15)5-9(16)13(10)21-12/h5-7,12H,3-4H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyNVYYGYUGXYBCJX-GFCCVEGCSA-N
XLogP3.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid (CID 58948452) is 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid is CC(C)[C@H]1Oc2c(Cl)cc(Cl)cc2N(CCC(=O)O)C1=O.
What is the InChIKey of 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is NVYYGYUGXYBCJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-7(2)12-14(20)17(4-3-11(18)19)10-6-8(15)5-9(16)13(10)21-12/h5-7,12H,3-4H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid?
3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 332.18 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 58948452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).